N-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]methanesulfonamide

C24H29N7O3S2 — CID 155517213

IUPACN-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1CCCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)C1
InChIInChI=1S/C24H29N7O3S2/c1-36(32,33)29-16-4-3-7-30(14-16)15-17-12-21-22(35-17)24(31-8-10-34-11-9-31)27-23(26-21)18-5-2-6-20-19(18)13-25-28-20/h2,5-6,12-13,16,29H,3-4,7-11,14-15H2,1H3,(H,25,28)
InChIKeyOQIFPLFYXOXHAI-UHFFFAOYSA-N
MW527.68 g/mol
LogP2.58
Rot. Bonds6

About N-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]methanesulfonamide

N-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]methanesulfonamide (PubChem CID 155517213) has the molecular formula C24H29N7O3S2 and a molecular weight of 527.68 g/mol. Its IUPAC name is N-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]methanesulfonamide
PubChem CID155517213
Molecular FormulaC24H29N7O3S2
Molecular Weight527.68 g/mol
Exact Mass527.18
IUPAC NameN-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1CCCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)C1
InChIInChI=1S/C24H29N7O3S2/c1-36(32,33)29-16-4-3-7-30(14-16)15-17-12-21-22(35-17)24(31-8-10-34-11-9-31)27-23(26-21)18-5-2-6-20-19(18)13-25-28-20/h2,5-6,12-13,16,29H,3-4,7-11,14-15H2,1H3,(H,25,28)
InChIKeyOQIFPLFYXOXHAI-UHFFFAOYSA-N
XLogP2.58
TPSA116.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.68
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]methanesulfonamide?
The IUPAC name of N-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]methanesulfonamide (CID 155517213) is N-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]methanesulfonamide is CS(=O)(=O)NC1CCCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)C1.
What is the InChIKey of N-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]methanesulfonamide?
The InChIKey is OQIFPLFYXOXHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O3S2/c1-36(32,33)29-16-4-3-7-30(14-16)15-17-12-21-22(35-17)24(31-8-10-34-11-9-31)27-23(26-21)18-5-2-6-20-19(18)13-25-28-20/h2,5-6,12-13,16,29H,3-4,7-11,14-15H2,1H3,(H,25,28).
What are the key properties of N-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]methanesulfonamide?
N-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]methanesulfonamide has a molecular weight of 527.68 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]methanesulfonamide is sourced from PubChem (CID 155517213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).